2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid

C23H26N4O3 — CID 18701342

IUPAC2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCCn1nc(C(=O)CC)nc1Cc1ccc(-c2ncccc2C(=O)O)cc1
InChIInChI=1S/C23H26N4O3/c1-3-5-6-14-27-20(25-22(26-27)19(28)4-2)15-16-9-11-17(12-10-16)21-18(23(29)30)8-7-13-24-21/h7-13H,3-6,14-15H2,1-2H3,(H,29,30)
InChIKeyVFPVGLFWWSMBBT-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.41
Rot. Bonds10

About 2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid

2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 18701342) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
PubChem CID18701342
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCCn1nc(C(=O)CC)nc1Cc1ccc(-c2ncccc2C(=O)O)cc1
InChIInChI=1S/C23H26N4O3/c1-3-5-6-14-27-20(25-22(26-27)19(28)4-2)15-16-9-11-17(12-10-16)21-18(23(29)30)8-7-13-24-21/h7-13H,3-6,14-15H2,1-2H3,(H,29,30)
InChIKeyVFPVGLFWWSMBBT-UHFFFAOYSA-N
XLogP4.41
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701211
4-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701336
2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700651
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583
3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701404
3-[4-[(2-butyl-5-pentanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701281
2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 18701354
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700846
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337
[1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
CID 18701046

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (CID 18701342) is 2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is CCCCCn1nc(C(=O)CC)nc1Cc1ccc(-c2ncccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is VFPVGLFWWSMBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-5-6-14-27-20(25-22(26-27)19(28)4-2)15-16-9-11-17(12-10-16)21-18(23(29)30)8-7-13-24-21/h7-13H,3-6,14-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 406.49 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 18701342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).